2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

C21H14ClF4N5O2 — CID 118479255

IUPAC2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ncccc3F)nc2C1)C(F)(F)F
InChIInChI=1S/C21H14ClF4N5O2/c1-11(21(24,25)26)33-16-5-4-12(7-27)18(22)17(16)20(32)30-8-13-9-31(29-15(13)10-30)19-14(23)3-2-6-28-19/h2-6,9,11H,8,10H2,1H3/t11-/m0/s1
InChIKeyVTUYEZPKDGIOKJ-NSHDSACASA-N
MW479.82 g/mol
LogP4.42
Rot. Bonds4

About 2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 118479255) has the molecular formula C21H14ClF4N5O2 and a molecular weight of 479.82 g/mol. Its IUPAC name is 2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID118479255
Molecular FormulaC21H14ClF4N5O2
Molecular Weight479.82 g/mol
Exact Mass479.08
IUPAC Name2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESC[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ncccc3F)nc2C1)C(F)(F)F
InChIInChI=1S/C21H14ClF4N5O2/c1-11(21(24,25)26)33-16-5-4-12(7-27)18(22)17(16)20(32)30-8-13-9-31(29-15(13)10-30)19-14(23)3-2-6-28-19/h2-6,9,11H,8,10H2,1H3/t11-/m0/s1
InChIKeyVTUYEZPKDGIOKJ-NSHDSACASA-N
XLogP4.42
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.82
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 118479255) is 2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is C[C@H](Oc1ccc(C#N)c(Cl)c1C(=O)N1Cc2cn(-c3ncccc3F)nc2C1)C(F)(F)F.
What is the InChIKey of 2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is VTUYEZPKDGIOKJ-NSHDSACASA-N. The full InChI is InChI=1S/C21H14ClF4N5O2/c1-11(21(24,25)26)33-16-5-4-12(7-27)18(22)17(16)20(32)30-8-13-9-31(29-15(13)10-30)19-14(23)3-2-6-28-19/h2-6,9,11H,8,10H2,1H3/t11-/m0/s1.
What are the key properties of 2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 479.82 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-(3-fluoro-2-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 118479255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).